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A `Quick and Dirty'
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DOK
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Installation of TURBOMOLE
Contents
Index
How to Run T
URBOMOLE
Subsections
A `Quick and Dirty' Tutorial
Single Point Calculations: Running T
URBOMOLE
Modules
Energy and Gradient Calculations
Calculation of Molecular Properties
Modules and Data Flow
Parallel Runs
Running Parallel Jobs -- MPI case
Setting up the parallel environment
Starting parallel jobs
Running calculations on different nodes
Testing the parallel binaries
Linear Algebra Settings
Sample simple PBS start script
Running Parallel Jobs -- OpenMP case
TURBOMOLE
